methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate

C9H7N3O4S — CID 22948833

IUPACmethyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])ncc2ncsc12
InChIInChI=1S/C9H7N3O4S/c1-16-7(13)2-5-8-6(11-4-17-8)3-10-9(5)12(14)15/h3-4H,2H2,1H3
InChIKeyRCJKESTUZOKYIJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate

methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate (PubChem CID 22948833) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate
PubChem CID22948833
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Namemethyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])ncc2ncsc12
InChIInChI=1S/C9H7N3O4S/c1-16-7(13)2-5-8-6(11-4-17-8)3-10-9(5)12(14)15/h3-4H,2H2,1H3
InChIKeyRCJKESTUZOKYIJ-UHFFFAOYSA-N
XLogP1.32
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate?
The IUPAC name of methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate (CID 22948833) is methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate.
What is the SMILES notation for methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate?
The canonical SMILES for methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate is COC(=O)Cc1c([N+](=O)[O-])ncc2ncsc12.
What is the InChIKey of methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate?
The InChIKey is RCJKESTUZOKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c1-16-7(13)2-5-8-6(11-4-17-8)3-10-9(5)12(14)15/h3-4H,2H2,1H3.
What are the key properties of methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate?
methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate has a molecular weight of 253.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-nitro-[1,3]thiazolo[4,5-c]pyridin-7-yl)acetate is sourced from PubChem (CID 22948833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).